(2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

C20H30N6O5 — CID 155539310

IUPAC(2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCCOc1cccc(OCC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C20H30N6O5/c1-5-30-16-8-7-9-17(31-6-2)18(16)26-12-14(23-25-26)11-21-20(28)22-15(10-13(3)4)19(27)24-29/h7-9,12-13,15,29H,5-6,10-11H2,1-4H3,(H,24,27)(H2,21,22,28)/t15-/m0/s1
InChIKeyAFWJUEDKTOOOSG-HNNXBMFYSA-N
MW434.50 g/mol
LogP1.78
Rot. Bonds11

About (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

(2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (PubChem CID 155539310) has the molecular formula C20H30N6O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
PubChem CID155539310
Molecular FormulaC20H30N6O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Name(2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCCOc1cccc(OCC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C20H30N6O5/c1-5-30-16-8-7-9-17(31-6-2)18(16)26-12-14(23-25-26)11-21-20(28)22-15(10-13(3)4)19(27)24-29/h7-9,12-13,15,29H,5-6,10-11H2,1-4H3,(H,24,27)(H2,21,22,28)/t15-/m0/s1
InChIKeyAFWJUEDKTOOOSG-HNNXBMFYSA-N
XLogP1.78
TPSA139.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-[(2,6-dimethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 145960459
(2S)-2-[[1-[(3-ethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 145960669
(2S)-2-[[1-[(2-ethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 145963210
(2S)-N-hydroxy-2-[[1-(2-methoxyphenyl)triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 155520273
(2S)-N-hydroxy-2-[[1-(3-methoxyphenyl)triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 155520984
(2S)-N-hydroxy-2-[[1-(4-methoxyphenyl)triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 155524942
(2S)-N-hydroxy-2-[[1-(2-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 155529491
(2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 155556164
(2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 155558315
N-[2-[4-[(2-acetamidophenoxy)methyl]triazol-1-yl]ethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
CID 168281854
3-(2,4-dimethoxyphenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
CID 44505433
3-(2,4-dimethoxyphenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
CID 44505821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (CID 155539310) is (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is CCOc1cccc(OCC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1.
What is the InChIKey of (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The InChIKey is AFWJUEDKTOOOSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N6O5/c1-5-30-16-8-7-9-17(31-6-2)18(16)26-12-14(23-25-26)11-21-20(28)22-15(10-13(3)4)19(27)24-29/h7-9,12-13,15,29H,5-6,10-11H2,1-4H3,(H,24,27)(H2,21,22,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
(2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide has a molecular weight of 434.50 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,6-diethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 155539310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).